element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP24_118_fhi_i Parameter names: ['a', 'c/a', 'x1', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.915', '1.0338539', '0.83964418', '0.95068292', '0.68275785', '0.34183091', '0.081462807', '0.79449997', '0.54889227', '0.051993972'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.83964418 0.66035582 0.25 ] [0. 0.5 0.95068292] [0.68275785 0.34183091 0.08146281] [0.79449997 0.54889227 0.05199397]] spacegroup = 118 cell = [[6.915, 0, 0], [0, 6.915, 0], [0, 0, 7.1491]] ========================================= Step Time Energy fmax BFGS: 0 15:42:11 -154.207542 2.5421 BFGS: 1 15:42:11 -154.930254 19.8454 BFGS: 2 15:42:11 -154.595696 4.1933 BFGS: 3 15:42:11 -155.444106 15.3128 BFGS: 4 15:42:12 -153.505415 31.1786 BFGS: 5 15:42:12 -156.268526 1.3590 BFGS: 6 15:42:12 -156.421182 4.0590 BFGS: 7 15:42:12 -156.512567 0.5732 BFGS: 8 15:42:12 -156.538792 0.6643 BFGS: 9 15:42:12 -156.609486 0.8882 BFGS: 10 15:42:12 -156.665804 0.3762 BFGS: 11 15:42:12 -156.688444 0.2916 BFGS: 12 15:42:12 -156.701226 0.4215 BFGS: 13 15:42:12 -156.713978 0.5522 BFGS: 14 15:42:12 -156.733537 0.4743 BFGS: 15 15:42:12 -156.747212 1.3794 BFGS: 16 15:42:12 -156.761628 0.9712 BFGS: 17 15:42:13 -156.761384 3.1334 BFGS: 18 15:42:13 -156.782103 0.1881 BFGS: 19 15:42:13 -156.788151 0.1526 BFGS: 20 15:42:13 -156.801670 0.8303 BFGS: 21 15:42:13 -156.808680 0.7289 BFGS: 22 15:42:13 -156.816328 0.0940 BFGS: 23 15:42:13 -156.818256 0.1148 BFGS: 24 15:42:13 -156.819148 0.1263 BFGS: 25 15:42:14 -156.819188 0.0538 BFGS: 26 15:42:14 -156.819160 0.0275 BFGS: 27 15:42:14 -156.819136 0.0515 BFGS: 28 15:42:14 -156.819107 0.1010 BFGS: 29 15:42:15 -156.819102 0.1161 BFGS: 30 15:42:16 -156.819151 0.0786 BFGS: 31 15:42:17 -156.819254 0.0203 BFGS: 32 15:42:17 -156.819409 0.0595 BFGS: 33 15:42:18 -156.819653 0.1308 BFGS: 34 15:42:18 -156.820016 0.1871 BFGS: 35 15:42:19 -156.820377 0.1745 BFGS: 36 15:42:20 -156.820517 0.0820 BFGS: 37 15:42:20 -156.820472 0.0129 BFGS: 38 15:42:21 -156.820406 0.0336 BFGS: 39 15:42:22 -156.820343 0.0380 BFGS: 40 15:42:23 -156.820319 0.0193 BFGS: 41 15:42:24 -156.820329 0.0036 BFGS: 42 15:42:26 -156.820336 0.0001 BFGS: 43 15:42:28 -156.820338 0.0000 BFGS: 44 15:42:28 -156.820338 0.0000 BFGS: 45 15:42:30 -156.820338 0.0000 BFGS: 46 15:42:32 -156.820338 0.0000 BFGS: 47 15:42:33 -156.820338 0.0000 Minimization converged after 47 steps. Maximum force component: 6.7491123317172744e-09 eV/Angstrom Maximum stress component: 3.0566096686997544e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.23610468e-01 6.76389532e-01 2.50000000e-01] [1.76389532e-01 3.23610468e-01 2.50000000e-01] [6.76389532e-01 1.76389532e-01 7.50000000e-01] [3.23610468e-01 8.23610468e-01 7.50000000e-01] [9.13903713e-33 5.00000000e-01 9.69558078e-01] [5.00000000e-01 0.00000000e+00 3.04419219e-02] [5.00000000e-01 0.00000000e+00 4.69558078e-01] [0.00000000e+00 5.00000000e-01 5.30441922e-01] [6.79011783e-01 3.46119502e-01 8.45393199e-02] [3.20988217e-01 6.53880498e-01 8.45393199e-02] [3.46119502e-01 3.20988217e-01 9.15460680e-01] [6.53880498e-01 6.79011783e-01 9.15460680e-01] [1.79011783e-01 1.53880498e-01 5.84539320e-01] [8.20988217e-01 8.46119502e-01 5.84539320e-01] [8.46119502e-01 1.79011783e-01 4.15460680e-01] [1.53880498e-01 8.20988217e-01 4.15460680e-01] [7.89594373e-01 5.54395734e-01 5.86918146e-02] [2.10405627e-01 4.45604266e-01 5.86918146e-02] [5.54395734e-01 2.10405627e-01 9.41308185e-01] [4.45604266e-01 7.89594373e-01 9.41308185e-01] [2.89594373e-01 9.45604266e-01 5.58691815e-01] [7.10405627e-01 5.43957338e-02 5.58691815e-01] [5.43957338e-02 2.89594373e-01 4.41308185e-01] [9.45604266e-01 7.10405627e-01 4.41308185e-01]] cellpar = Cell([[6.788138329978541, 2.6581997405627886e-35, -2.145452474825312e-37], [3.3419481854540235e-35, 6.788138329978539, 1.7756483298119166e-18], [-2.6235488174243814e-35, 1.8272015507765874e-18, 7.132916897416138]]) forces = [[-2.45997025e-09 2.45997025e-09 6.47701752e-28] [ 2.45997025e-09 -2.45997025e-09 -6.47701752e-28] [ 2.45997025e-09 2.45997025e-09 6.51921911e-28] [-2.45997025e-09 -2.45997025e-09 -6.49108472e-28] [-2.67744847e-30 2.94267215e-28 1.14612922e-09] [-6.69362118e-31 -2.93932534e-28 -1.14612922e-09] [ 1.00404318e-30 2.94267215e-28 1.14612922e-09] [ 6.69362118e-31 -2.93597852e-28 -1.14612922e-09] [-2.26994372e-09 -3.23896567e-09 -3.65554661e-09] [ 2.26994372e-09 3.23896567e-09 -3.65554661e-09] [-3.23896567e-09 2.26994372e-09 3.65554661e-09] [ 3.23896567e-09 -2.26994372e-09 3.65554661e-09] [-2.26994372e-09 3.23896567e-09 -3.65554661e-09] [ 2.26994372e-09 -3.23896567e-09 -3.65554661e-09] [-3.23896567e-09 -2.26994372e-09 3.65554661e-09] [ 3.23896567e-09 2.26994372e-09 3.65554661e-09] [-5.86080745e-11 2.16961791e-09 -6.74911233e-09] [ 5.86080745e-11 -2.16961791e-09 -6.74911233e-09] [ 2.16961791e-09 5.86080745e-11 6.74911233e-09] [-2.16961791e-09 -5.86080745e-11 6.74911233e-09] [-5.86080745e-11 -2.16961791e-09 -6.74911233e-09] [ 5.86080745e-11 2.16961791e-09 -6.74911233e-09] [ 2.16961791e-09 -5.86080745e-11 6.74911233e-09] [-2.16961791e-09 5.86080745e-11 6.74911233e-09]] stress = [-3.05660967e-11 -3.05660967e-11 1.70115476e-11 -7.55417526e-28 -3.25846140e-32 -2.48053955e-48] energy per atom = -6.438174114075273 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0